相关论文: Electronic Energy Singularities of Weakly H-bonded…

We present a quantum algorithm for simulating rovibrational Hamiltonians on fault-tolerant quantum computers. The method integrates exact curvilinear kinetic energy operators and general-form potential energy surfaces expressed in a hybrid…

The physics of quantum electromagnetism in an absorbing medium is that of a field of damped harmonic oscillators. Yet until recently the damped harmonic oscillator was not treated with the same kind of formalism used to describe quantum…

We calculate binding energies of four molecular solids using the Hartree-Fock (HF) and second-order M{\o}ller-Plesset perturbation theory (MP2). We obtain the energies within many-body expansion (MBE) as well as using periodic boundary…

Energy-momentum (and angular momentum) for the Metric-Affine Gravity theory is considered from a Hamiltonian perspective (linked with the Noether approach). The important roles of the Hamiltonian boundary term and the many choices involved…

Heisenberg Hamiltonian was employed to describe the variation of energy of thick ferromagnetic films with second and fourth order anisotropies. At angle of 1.36 degrees and anisotropies of 1.25, energy is minimum for thick film of sc(001)…

Ab initio molecular dynamics (AIMD) is a valuable technique for studying molecules and materials at finite temperatures where the nuclei evolve on potential energy surfaces obtained from accurate electronic structure calculations. In this…

We investigate the wave functions, spectrum, and g-factor anisotropy of low-energy electrons confined to self-assembled, pyramidal InAs quantum dots (QDs) subject to external magnetic and electric fields. We present the construction of…

Electrical, magnetic and galvanomagnetic properties of half-metallic Heusler alloys of Co$_2$YZ (Y = Ti, V, Cr, Mn, Fe, Ni, and Z = Al, Si, Ga, Ge, In, Sn, Sb) were studied in the temperature range 4.2--900 K and in magnetic fields of up to…

The thermoelectric power S is studied within the one-dimensional Hubbard model using the linear response theory and the numerical exact-diagonalization method for small systems. While both the diagonal and off-diagonal dynamical correlation…

We report a first principles study based on density functional theory on the structural and electronic properties of transition metal Zr and Hf doped small aluminum clusters with 1 to 7 aluminum atoms. We have used B3PW91 with LANL2DZ basis…

Structures and electronic properties of rhombohedral [111] and [110] bismuth nanowires are calculated with the use of density functional theory. The formation of an energy band gap from quantum confinement is studied and to improve…

We investigate the low-energy regime of BFSS quantum mechanics using its holographic dual. We identify three distinct thermodynamic phases (black holes) and analyze their thermodynamic properties extensively, including phase transitions…

An effective spin-orbit Hamiltonian is derived for a spin-1/2 trimerized kagome antiferromagnet in the second-order of perturbation theory in the ratio of two coupling constants. Low-energy singlet states of the obtained model are mapped to…

We find hydrodynamic behavior in large simply spinning five-dimensional Anti-de Sitter black holes. These are dual to spinning quantum fluids through the AdS/CFT correspondence constructed from string theory. Due to the spatial anisotropy…

We investigate the implications of integrability for the existence of quantum disentangled liquid (QDL) states in the half-filled one-dimensional Hubbard model. We argue that there exist finite energy-density eigenstates that exhibit QDL…

Using single-particle pseudopotential and many-particle configuration interaction methods, we compare various physical quantities of (In,Ga)As/GaAs quantum dot molecules (QDMs) made of dissimilar dots (heteropolar QDMs) with QDMs made of…

Ground and excited states of a confined negative Hydrogen ion has been pursued under Kohn-Sham density functional approach by invoking a physically motivated work-function-based exchange potential. The exchange-only results are of near…

The quantum anomalous Hall effect (QAHE) has recently been reported to emerge in magnetically-doped topological insulators. Although its general phenomenology is well established, the microscopic origin is far from being properly understood…

We present periodic Density Functional Theory calculations of the electronic properties of molecular junctions formed by amine-, and thiol-terminated alkane chains attached to two metal (Au, Ag) electrodes. Based on extensive analysis that…

The electron density of a molecule or material has recently received major attention as a target quantity of machine-learning models. A natural choice to construct a model that yields transferable and linear-scaling predictions is to…